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NIH-ZINC01813679

 MMsINC code: MMs02523633
Type: Tautomer
Formula: C22H22ClFN2O4
SMILES:   Clc1cc(ccc1OC)/C(/O)=C/1\C(N(CCN(C)C)C(=O)C\1=O)c1ccc(F)cc1
InChI:   InChI=1/C22H22ClFN2O4/c1-25(2)10-11-26-19(13-4-7-15(24)8-5-13)18(21(28)22(26)29)20(27)14-6-9-17(30-3)16(23)12-14/h4-9,12,19,27H,10-11H2,1-3H3/b20-18+/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=112.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.879 g/mol  logS: -4.84014  SlogP: 3.5665  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0925024  Sterimol/B1: 3.46034  Sterimol/B2: 4.80323  Sterimol/B3: 5.36426
  Sterimol/B4: 7.62233  Sterimol/L: 18.5717 
 
 Surface and Volume Properties
  Accessible surface: 681.908  Positive charged surface: 436.206  Negative charged surface: 245.702  Volume: 386.75
  Hydrophobic surface: 582.136  Hydrophilic surface: 99.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02523631
NIH-ZINC01813679